Yambo Community Forum

Posted: **Sun Jul 17, 2022 8:35 am**

Dear all,
I want to get the excitons band structures at finite momentum q, and how to specify the range of the q in ypp input? (>ypp -e i gives the input as below:

Code: Select all

#
excitons                         # [R] Excitonic properties
interpolate                      # [R] Interpolate
INTERP_mode= "BOLTZ"             # Interpolation mode (NN=nearest point, BOLTZ=boltztrap aproach)
INTERP_Shell_Fac= 20.00000       # The bigger it is a higher number of shells is used
INTERP_NofNN= 1                  # Number of Nearest sites in the NN method
BANDS_steps= 100                 # Number of divisions
cooIn= "rlu"                     # Points coordinates (in) cc/rlu/iku/alat
cooOut= "rlu"                    # Points coordinates (out) cc/rlu/iku/alat
States= "1 - 1"                  # Index of the BS state(s)
BSQindex= 1                      # Q-Index of the BS state(s)
%BANDS_kpts                      # K points of the bands circuit
 0.000000| 0.000000| 0.000000|
 0.333333| 0.333333| 0.000000|
%

where there is no option for specifying the q range.

Thanks!

Yaning

Posted: **Sun Jul 17, 2022 3:09 pm**

First you have to solve the BSE for all the q points available.

Then you just need to specify the path.
The variable is

Code: Select all

%BANDS_kpts                      # K points of the bands circuit
 0.000000| 0.000000| 0.000000|
 0.333333| 0.333333| 0.000000|
%

but it means the path in Q-space

https://www.yambo-code.eu/wiki/index.ph ... Yambo_5.x)

D.

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How to specify the q range for exciton band structures

How to specify the q range for exciton band structures

Re: How to specify the q range for exciton band structures